(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C20H24N6O — CID 172661442

IUPAC(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3ncnc4cc[nH]c34)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C20H24N6O/c1-27-17-9-14-11-26(20-19-15(5-7-22-19)23-12-24-20)10-13(14)8-16(17)25-18-4-2-3-6-21-18/h2-7,12-14,16-17,22H,8-11H2,1H3,(H,21,25)/t13-,14+,16-,17-/m1/s1
InChIKeyINQSRJMITMEYPK-YALNPMBYSA-N
MW364.45 g/mol
LogP2.69
Rot. Bonds4

About (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172661442) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172661442
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3ncnc4cc[nH]c34)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C20H24N6O/c1-27-17-9-14-11-26(20-19-15(5-7-22-19)23-12-24-20)10-13(14)8-16(17)25-18-4-2-3-6-21-18/h2-7,12-14,16-17,22H,8-11H2,1H3,(H,21,25)/t13-,14+,16-,17-/m1/s1
InChIKeyINQSRJMITMEYPK-YALNPMBYSA-N
XLogP2.69
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
CID 172659954
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
CID 175646232
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669908
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 172665470
(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656974
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 172655558
(3aS,5R,6R,7aR)-2-(cyclopentylmethylsulfonyl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669552
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
CID 172658705
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 172660359
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,6-dimethylpyridin-4-one
CID 172663239
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172664944
N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663741

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172661442) is (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(c3ncnc4cc[nH]c34)C[C@H]2C[C@H]1Nc1ccccn1.
What is the InChIKey of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is INQSRJMITMEYPK-YALNPMBYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-27-17-9-14-11-26(20-19-15(5-7-22-19)23-12-24-20)10-13(14)8-16(17)25-18-4-2-3-6-21-18/h2-7,12-14,16-17,22H,8-11H2,1H3,(H,21,25)/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 364.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).